PubChemLite - Schembl13638356 (C35H70NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C35H70NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36(3)4)44-35(38)28-26-24-22-20-18-16-14-12-10-8-6-2/h33H,5-32H2,1-4H3,(H,39,40)

InChIKey

ZYCQYQFZMFJHFN-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	664.49118	270.9
[M+Na]+	686.47312	275.6
[M-H]-	662.47662	265.2
[M+NH4]+	681.51772	280.0
[M+K]+	702.44706	276.4
[M+H-H2O]+	646.48116	263.5
[M+HCOO]-	708.48210	271.8
[M+CH3COO]-	722.49775	278.1
[M+Na-2H]-	684.45857	252.3
[M]+	663.48335	269.7
[M]-	663.48445	269.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.49118

270.9

[M+Na]+

686.47312

275.6

[M-H]-

662.47662

265.2

[M+NH4]+

681.51772

280.0

[M+K]+

702.44706

276.4

[M+H-H2O]+

646.48116

263.5

[M+HCOO]-

708.48210

271.8

[M+CH3COO]-

722.49775

278.1

[M+Na-2H]-

684.45857

252.3

[M]+

663.48335

269.7

[M]-

663.48445

269.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl13638356

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe